CID 3081712

11-oxotetrodotoxin

Structural Information

Molecular Formula
C11H17N3O9
SMILES
C12C3C(C4C(C1(C(C(O3)(O4)O)O)NC(=NC2O)N)O)(C(O)O)O
InChI
InChI=1S/C11H17N3O9/c12-8-13-5(16)1-3-10(20,7(18)19)4-2(15)9(1,14-8)6(17)11(21,22-3)23-4/h1-7,15-21H,(H3,12,13,14)
InChIKey
FPIMGHUQQSRSTB-UHFFFAOYSA-N
Compound name
3-amino-14-(dihydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

65
Patents

335.09647 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10375 177.2
[M+Na]+ 358.08569 181.5
[M-H]- 334.08919 164.7
[M+NH4]+ 353.13029 191.1
[M+K]+ 374.05963 182.3
[M+H-H2O]+ 318.09373 171.8
[M+HCOO]- 380.09467 168.2
[M+CH3COO]- 394.11032 181.0
[M+Na-2H]- 356.07114 187.7
[M]+ 335.09592 177.7
[M]- 335.09702 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe